Monolayer Janus transition metal disulfides have low dimension, high mobility, and peculiar electronic structure properties, which have potential applications in electronics and optoelectronic devices. In devices made of monolayer Janus transition metal disulfide and substrate materials,are usually stressed due to lattice mismatch between monolayer Janus transition metal disulfides and substrate, it is significant to study the strain effect on physical properties of monolayer Janus transition metal disulfides through Raman scattering.This paper systematically investigate the biaxial strain effect on the atomic structure, electronic structure and Raman spectra of monolayer Janus MoSSe. The results show that monolayer Janus MoSSe can exhibit a band gap transition from direct to indirect one under biaxial strain, due to both the energy shift of bonding orbitals between the top of the valence band and the bottom of the conduction band and the sensitivity to strain. This paper also thoroughly study the strain effect on the Raman shift and intensity of monolayer Janus MoSSe. It is found that under biaxial strain modulation from decreasing compressive to increasing tensile, for the Raman shift, the three peaks of E¹, E², and A {}_{\mathrm{1}}^{\mathrm{1}} red?shift, while the peak of A {}_{\mathrm{1}}^{\mathrm{2}} blue?shifts abnormally with decreasing compressive strain; for the intensity, the peak intensity of the doubly?degenerate modes (E¹,E²) increases monotonically, while singly?degenerate modes shows the opposite trend, except for the A {}_{\mathrm{1}}^{\mathrm{1}} which intensity decreases with decreasing compressive strain and then increases with tensile strain. This paper propose a simple model to comprehend the strain effect. This theoretical study may supply an effective means to quickly and quantitatively characterize the strain size and type in Janus materials through the frequency difference and intensity ratio between typical Raman peaks.

The double resonance Raman (DRR) peaks of Janus MoSSe monolayer are important fingerprints of material characteristics. However, the origin of DRR peaks is still poorly understood and needs urgent clarification. Based on density functional theory, high?order quantum perturbation theory and group theory analysis, the DRR spectra of Janus MoSSe monolayer were studied theoretically and systematically. It is found that the inverse lattice wave vector of the electro?optical resonance coupling process of Janus MoSSe monolayer depends on the laser energy, and any wave vector may appear in the first Brillouin zone. Based on group theory analysis, the symmetry conditions for the generation of DRR activity were deduced, and the fundamental reason for the occurrence of a large number of DRR peaks in the Janus structural system was elucidated. This study provides theoretical guidance for understanding the DRR processes occurring in two?dimensional Janus structural system, and provides a rational theoretical means for clarifying the origin of the DRR peaks.